Theoretical study of the electronic properties of (SrO) n clusters.

Name: Luciano Fiorini Filho
Type: MSc dissertation
Publication date: 03/04/2020

Name Rolesort descending
Fernando Néspoli Nassar Pansini Advisor *

Examining board:

Name Rolesort descending
Fernando Néspoli Nassar Pansini Advisor *
Fabio Arthur Leão de Souza External Examiner *
Vinícius Cândido Mota Internal Examiner *

Summary: In this work is presented a literature revision on the Hartree-Fock method and the grounds of the Density Functional Theory (DFT). As these approaches are based on the Born-Oppenheimer approximation, it is also shown an introduction to this topic by taking the Born-Huang expansion as a starting point. In addition to the literature revision, were performed the theoretical electronic structure calculations for the (SrO)n clusters at the DFT level. For all calculations, was used the B3LYP exchange and correlation functional together with the def2-SVP and
def2-TZVPP basis sets. Besides the geometrical parameters, were analyzed the following electronic properties: binding energies, electron anity, ionization potential, second-order energy, and the gap between the HOMO and LUMO energy orbital.
These properties were calculated from the two adopted bases sets, and the results obtained present only small dierences between them, which do not aect the qualitative behavior of the properties. By comparing the results with other theoretical values available in the literature, it is observed a good agreement. One can also note a coherence between the results of the various properties studied here, i.e., the correlation between the properties was accurately described by the proposed
methodology. Thus, the B3LYP/def2-SVP can be applied in future calculations without loss of accuracy and with a low computational cost.

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